(2S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-2H-pyrrol-5-one

C26H25NO5S2 — CID 95052584

IUPAC(2S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-2H-pyrrol-5-one
SMILESCOc1ccc(CN2C(=O)C(O)=C(S(=O)(=O)c3ccc(C)cc3)[C@@H]2c2ccc(SC)cc2)cc1
InChIInChI=1S/C26H25NO5S2/c1-17-4-14-22(15-5-17)34(30,31)25-23(19-8-12-21(33-3)13-9-19)27(26(29)24(25)28)16-18-6-10-20(32-2)11-7-18/h4-15,23,28H,16H2,1-3H3/t23-/m0/s1
InChIKeyKXFRYVIPNCOPDX-QHCPKHFHSA-N
MW495.62 g/mol
LogP5.05
Rot. Bonds7

About (2S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-2H-pyrrol-5-one

(2S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-2H-pyrrol-5-one (PubChem CID 95052584) has the molecular formula C26H25NO5S2 and a molecular weight of 495.62 g/mol. Its IUPAC name is (2S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-2H-pyrrol-5-one
PubChem CID95052584
Molecular FormulaC26H25NO5S2
Molecular Weight495.62 g/mol
Exact Mass495.12
IUPAC Name(2S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-2H-pyrrol-5-one
SMILESCOc1ccc(CN2C(=O)C(O)=C(S(=O)(=O)c3ccc(C)cc3)[C@@H]2c2ccc(SC)cc2)cc1
InChIInChI=1S/C26H25NO5S2/c1-17-4-14-22(15-5-17)34(30,31)25-23(19-8-12-21(33-3)13-9-19)27(26(29)24(25)28)16-18-6-10-20(32-2)11-7-18/h4-15,23,28H,16H2,1-3H3/t23-/m0/s1
InChIKeyKXFRYVIPNCOPDX-QHCPKHFHSA-N
XLogP5.05
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(4-fluorophenyl)-4-hydroxy-1-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 95052566
1-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 53017794
(2S)-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 95052664
(2S)-1-benzyl-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyrrol-5-one
CID 95052540
methyl 4-[(2R)-1-[(4-chlorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate
CID 95052603
methyl 4-[(2S)-1-[(4-chlorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate
CID 95052604
1-[(4-chlorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 53017800
(2R)-1-(4-ethylphenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-2H-pyrrol-5-one
CID 95052505
2-(4-chlorophenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 53017801
1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(4-methoxyphenyl)-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 50774227
(2R)-2-(4-fluorophenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-2H-pyrrol-5-one
CID 94072858
3-(4-chlorophenyl)sulfonyl-4-hydroxy-2-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 53017845

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-2H-pyrrol-5-one (CID 95052584) is (2S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-2H-pyrrol-5-one is COc1ccc(CN2C(=O)C(O)=C(S(=O)(=O)c3ccc(C)cc3)[C@@H]2c2ccc(SC)cc2)cc1.
What is the InChIKey of (2S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-2H-pyrrol-5-one?
The InChIKey is KXFRYVIPNCOPDX-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25NO5S2/c1-17-4-14-22(15-5-17)34(30,31)25-23(19-8-12-21(33-3)13-9-19)27(26(29)24(25)28)16-18-6-10-20(32-2)11-7-18/h4-15,23,28H,16H2,1-3H3/t23-/m0/s1.
What are the key properties of (2S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-2H-pyrrol-5-one?
(2S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-2H-pyrrol-5-one has a molecular weight of 495.62 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 95052584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).